Chemical Properties of Zeranol (CAS 26538-44-3)

InChI

InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3

InChI Key

DWTTZBARDOXEAM-UHFFFAOYSA-N

Formula

C18H26O5

SMILES

CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1

Molecular Weight¹

322.40

CAS

26538-44-3

Other Names

• 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, [3S-(3R*,7S*)]-
• 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R)-(+)-
• MK-188
• P 1496
• Ralgro
• Zearalanol
• Zearanol
• 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7X)-
• 6-(6,10-Dihydroxyundecyl)-«beta»-resorcylic acid, «mu»-lactone
• Frideron
• Ralabol
• Ralone
• (3S,7X)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one
• (6X,10S)-6-(6,10-Dihydroxyundecyl)-«beta»-resorcylic acid «mu»-lactone
• THFES(HM)
• 7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one-, (3S-(3R*,7S*))-
• 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R)-
• «alpha»-Zearalanol
• Zeranol (2,4-Dihydroxy-6-(6A,10-dihydroxy-trans-1-undecenylbenzoic acid) mu-lactone), TMS

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9185		Relay (1.0) Calculated Property
ΔfG°	-507.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-974.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.48	kJ/mol	Joback Calculated Property
ΔvapH°	155.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-3.67		Relay (1.0) Calculated Property
logPoct/wat	3.291		Crippen Calculated Property
McVol	254.910	ml/mol	McGowan Calculated Property
Pc	2793.56	kPa	Joback Calculated Property
Inp	[2842.00; 2842.00]
Inp	2842.00		NIST
Inp	2842.00		NIST
Tboil	726.63	K	Relay (1.0) Calculated Property
Tc	1007.39	K	Relay (1.0) Calculated Property
Tfus	436.22	K	Relay (1.0) Calculated Property
Vc	0.841	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[921.91; 979.82]	J/mol×K	[1031.59; 1289.68]
Cp,gas	921.91	J/mol×K	1031.59	Joback Calculated Property
Cp,gas	935.34	J/mol×K	1074.61	Joback Calculated Property
Cp,gas	947.16	J/mol×K	1117.62	Joback Calculated Property
Cp,gas	957.45	J/mol×K	1160.64	Joback Calculated Property
Cp,gas	966.26	J/mol×K	1203.65	Joback Calculated Property
Cp,gas	973.70	J/mol×K	1246.67	Joback Calculated Property
Cp,gas	979.82	J/mol×K	1289.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Zeranol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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